(2S,3S)-1-[4-(ethylsulfanylmethyl)benzoyl]-2-methylpiperidine-3-carboxylic acid

C17H23NO3S — CID 122115591

IUPAC(2S,3S)-1-[4-(ethylsulfanylmethyl)benzoyl]-2-methylpiperidine-3-carboxylic acid
SMILESCCSCc1ccc(C(=O)N2CCC[C@H](C(=O)O)[C@@H]2C)cc1
InChIInChI=1S/C17H23NO3S/c1-3-22-11-13-6-8-14(9-7-13)16(19)18-10-4-5-15(12(18)2)17(20)21/h6-9,12,15H,3-5,10-11H2,1-2H3,(H,20,21)/t12-,15-/m0/s1
InChIKeyUSUCCLWLLCDFDI-WFASDCNBSA-N
MW321.44 g/mol
LogP3.27
Rot. Bonds5

About (2S,3S)-1-[4-(ethylsulfanylmethyl)benzoyl]-2-methylpiperidine-3-carboxylic acid

(2S,3S)-1-[4-(ethylsulfanylmethyl)benzoyl]-2-methylpiperidine-3-carboxylic acid (PubChem CID 122115591) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is (2S,3S)-1-[4-(ethylsulfanylmethyl)benzoyl]-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-1-[4-(ethylsulfanylmethyl)benzoyl]-2-methylpiperidine-3-carboxylic acid
PubChem CID122115591
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Name(2S,3S)-1-[4-(ethylsulfanylmethyl)benzoyl]-2-methylpiperidine-3-carboxylic acid
SMILESCCSCc1ccc(C(=O)N2CCC[C@H](C(=O)O)[C@@H]2C)cc1
InChIInChI=1S/C17H23NO3S/c1-3-22-11-13-6-8-14(9-7-13)16(19)18-10-4-5-15(12(18)2)17(20)21/h6-9,12,15H,3-5,10-11H2,1-2H3,(H,20,21)/t12-,15-/m0/s1
InChIKeyUSUCCLWLLCDFDI-WFASDCNBSA-N
XLogP3.27
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3R)-1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122114889
(2R,3R)-2-methyl-1-[4-(3,3,3-trifluoropropyl)benzoyl]piperidine-3-carboxylic acid
CID 122116558
(2S,3S)-2-methyl-1-[4-[[methyl(2-methylpropanoyl)amino]methyl]benzoyl]piperidine-3-carboxylic acid
CID 122116003
(2S,3S)-1-[4-[ethyl(propyl)amino]benzoyl]-2-methylpiperidine-3-carboxylic acid
CID 122116337
[4-(ethylsulfanylmethyl)phenyl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 110900088
(2R,3R)-1-[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-2-methylpiperidine-3-carboxylic acid
CID 122116009
(3S,4S)-1-[4-(ethylsulfanylmethyl)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951276
(2R)-1-[4-(methylsulfanylmethyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 78922083
(2R,3R)-1-(4-benzamidobenzoyl)-2-methylpiperidine-3-carboxylic acid
CID 122115249
(2R,3R)-2-methyl-1-[4-[(thiophene-2-carbonylamino)methyl]benzoyl]piperidine-3-carboxylic acid
CID 122115454
4-[4-(ethylsulfanylmethyl)benzoyl]morpholine-2-carboxylic acid
CID 119238723
(2R,3R)-2-methyl-1-(3-methylbenzoyl)piperidine-3-carboxylic acid
CID 122114653

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-[4-(ethylsulfanylmethyl)benzoyl]-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-1-[4-(ethylsulfanylmethyl)benzoyl]-2-methylpiperidine-3-carboxylic acid (CID 122115591) is (2S,3S)-1-[4-(ethylsulfanylmethyl)benzoyl]-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-1-[4-(ethylsulfanylmethyl)benzoyl]-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-1-[4-(ethylsulfanylmethyl)benzoyl]-2-methylpiperidine-3-carboxylic acid is CCSCc1ccc(C(=O)N2CCC[C@H](C(=O)O)[C@@H]2C)cc1.
What is the InChIKey of (2S,3S)-1-[4-(ethylsulfanylmethyl)benzoyl]-2-methylpiperidine-3-carboxylic acid?
The InChIKey is USUCCLWLLCDFDI-WFASDCNBSA-N. The full InChI is InChI=1S/C17H23NO3S/c1-3-22-11-13-6-8-14(9-7-13)16(19)18-10-4-5-15(12(18)2)17(20)21/h6-9,12,15H,3-5,10-11H2,1-2H3,(H,20,21)/t12-,15-/m0/s1.
What are the key properties of (2S,3S)-1-[4-(ethylsulfanylmethyl)benzoyl]-2-methylpiperidine-3-carboxylic acid?
(2S,3S)-1-[4-(ethylsulfanylmethyl)benzoyl]-2-methylpiperidine-3-carboxylic acid has a molecular weight of 321.44 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-[4-(ethylsulfanylmethyl)benzoyl]-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122115591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).